GENERAL INFO
| Title: | spiroxamine_CONF144_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434141 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.411343 |
| O1 | C5 | 1.417419 |
| O2 | C12 | 1.406242 |
| O2 | C5 | 1.400596 |
| N3 | C17 | 1.450455 |
| N3 | C16 | 1.448763 |
| N3 | C18 | 1.451690 |
| C4 | H22 | 1.101174 |
| C4 | C6 | 1.532346 |
| C4 | C8 | 1.552035 |
| C4 | C7 | 1.532172 |
| C5 | C10 | 1.529425 |
| C5 | C9 | 1.517792 |
| C6 | H23 | 1.091064 |
| C6 | C9 | 1.526238 |
| C6 | H24 | 1.093496 |
| C7 | H25 | 1.093526 |
| C7 | H26 | 1.091230 |
| C7 | C10 | 1.525404 |
| C8 | C14 | 1.532749 |
| C8 | C13 | 1.530667 |
| C8 | C15 | 1.532704 |
| C9 | H28 | 1.094348 |
| C9 | H27 | 1.092431 |
| C10 | H30 | 1.094471 |
| C10 | H29 | 1.094582 |
| C11 | H31 | 1.097353 |
| C11 | C12 | 1.531142 |
| C11 | C16 | 1.521386 |
| C12 | H32 | 1.098277 |
| C12 | H33 | 1.089498 |
| C13 | H35 | 1.090885 |
| C13 | H34 | 1.090793 |
| C13 | H36 | 1.092095 |
| C14 | H38 | 1.090181 |
| C14 | H37 | 1.092576 |
| C14 | H39 | 1.091744 |
| C15 | H41 | 1.092547 |
| C15 | H40 | 1.091840 |
| C15 | H42 | 1.090118 |
| C16 | H44 | 1.100111 |
| C16 | H43 | 1.092600 |
| C17 | H46 | 1.094478 |
| C17 | H45 | 1.095376 |
| C17 | C19 | 1.530683 |
| C18 | H48 | 1.101383 |
| C18 | H47 | 1.093124 |
| C18 | C20 | 1.520526 |
| C19 | H50 | 1.093518 |
| C19 | H49 | 1.093785 |
| C19 | C21 | 1.522131 |
| C20 | H53 | 1.090988 |
| C20 | H51 | 1.089824 |
| C20 | H52 | 1.090430 |
| C21 | H54 | 1.091690 |
| C21 | H55 | 1.091714 |
| C21 | H56 | 1.089914 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -912.29533172 | Eh |
| Nuclear Repulsion | 1880.87543358 | Eh |
| Electronic Energy | -2793.17076530 | Eh |
| One Electron Energy | -4974.74838489 | Eh |
| Two Electron Energy | 2181.57761959 | Eh |
| Potential Energy | -1820.12445217 | Eh |
| Kinetic Energy | 907.82912046 | Eh |
| Virial Ratio | 2.00491966 | |
| Dispersion correction | -0.028656169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.61524 | -2.10895 | -0.49372 |
| y | -12.56123 | 12.05866 | -0.50257 |
| z | 1.46398 | -1.28742 | 0.17656 |
| μ [Debye] | 1.84610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -912.29533172 | Eh |
| Final Single Point Energy | -912.32398789 | |
| Nuclear Repulsion | 1880.87543358 | Eh |
| Dispersion correction | -0.028656169 | Eh |
Report data
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